5-(morpholin-4-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide

• ChemBase ID: 535031
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(C(=O)NCc2n(cnn2)CCC)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-2-3-21-12-18-19-15(21)9-17-16(22)13-8-14(24-11-13)10-20-4-6-23-7-5-20/h8,11-12H,2-7,9-10H2,1H3,(H,17,22)
• InChIKey: MYMPOPQLTMDSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.741468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6785656
• LogD (pH = 7.4): -0.3537753
• Log P: -0.34757057
• Molar Refractivity: 91.3211 cm^3
• Polarizability: 33.606285 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.44
• LOG S: -2.56
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7